N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C16H12N4O2S — CID 163251306

IUPACN-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCOc1cc2scnc2cc1-c1c[nH]c2nc(NC=O)ccc12
InChIInChI=1S/C16H12N4O2S/c1-22-13-5-14-12(19-8-23-14)4-10(13)11-6-17-16-9(11)2-3-15(20-16)18-7-21/h2-8H,1H3,(H2,17,18,20,21)
InChIKeyGLSCYDBHNHDGFT-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.42
Rot. Bonds4

About N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 163251306) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID163251306
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC NameN-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCOc1cc2scnc2cc1-c1c[nH]c2nc(NC=O)ccc12
InChIInChI=1S/C16H12N4O2S/c1-22-13-5-14-12(19-8-23-14)4-10(13)11-6-17-16-9(11)2-3-15(20-16)18-7-21/h2-8H,1H3,(H2,17,18,20,21)
InChIKeyGLSCYDBHNHDGFT-UHFFFAOYSA-N
XLogP3.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 163251306) is N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is COc1cc2scnc2cc1-c1c[nH]c2nc(NC=O)ccc12.
What is the InChIKey of N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is GLSCYDBHNHDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-22-13-5-14-12(19-8-23-14)4-10(13)11-6-17-16-9(11)2-3-15(20-16)18-7-21/h2-8H,1H3,(H2,17,18,20,21).
What are the key properties of N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 324.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 163251306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).